N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine

C49H58N2OS — CID 166957262

IUPACN-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine
SMILESCC1(C2CCC3C4C=C(N(C5=CC=CC6OC7CCC=CC7C56)C5CC=Cc6c5sc5c6C=CCC5)CCC4N(c4ccccc4)C3C2)CCCCC1
InChIInChI=1S/C49H58N2OS/c1-49(28-10-3-11-29-49)32-24-26-35-39-31-34(25-27-40(39)50(43(35)30-32)33-14-4-2-5-15-33)51(41-19-13-22-45-47(41)38-17-6-8-21-44(38)52-45)42-20-12-18-37-36-16-7-9-23-46(36)53-48(37)42/h2,4-7,12-19,22,31-32,35,38-40,42-45,47H,3,8-11,20-21,23-30H2,1H3
InChIKeyHLIKTDWLDGUFKA-UHFFFAOYSA-N
MW723.08 g/mol
LogP12.21
Rot. Bonds5

About N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine

N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine (PubChem CID 166957262) has the molecular formula C49H58N2OS and a molecular weight of 723.08 g/mol. Its IUPAC name is N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine.

Molecular Properties

Compound NameN-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine
PubChem CID166957262
Molecular FormulaC49H58N2OS
Molecular Weight723.08 g/mol
Exact Mass722.43
IUPAC NameN-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine
SMILESCC1(C2CCC3C4C=C(N(C5=CC=CC6OC7CCC=CC7C56)C5CC=Cc6c5sc5c6C=CCC5)CCC4N(c4ccccc4)C3C2)CCCCC1
InChIInChI=1S/C49H58N2OS/c1-49(28-10-3-11-29-49)32-24-26-35-39-31-34(25-27-40(39)50(43(35)30-32)33-14-4-2-5-15-33)51(41-19-13-22-45-47(41)38-17-6-8-21-44(38)52-45)42-20-12-18-37-36-16-7-9-23-46(36)53-48(37)42/h2,4-7,12-19,22,31-32,35,38-40,42-45,47H,3,8-11,20-21,23-30H2,1H3
InChIKeyHLIKTDWLDGUFKA-UHFFFAOYSA-N
XLogP12.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.08
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine?
The IUPAC name of N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine (CID 166957262) is N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine.
What is the SMILES notation for N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine?
The canonical SMILES for N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine is CC1(C2CCC3C4C=C(N(C5=CC=CC6OC7CCC=CC7C56)C5CC=Cc6c5sc5c6C=CCC5)CCC4N(c4ccccc4)C3C2)CCCCC1.
What is the InChIKey of N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine?
The InChIKey is HLIKTDWLDGUFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N2OS/c1-49(28-10-3-11-29-49)32-24-26-35-39-31-34(25-27-40(39)50(43(35)30-32)33-14-4-2-5-15-33)51(41-19-13-22-45-47(41)38-17-6-8-21-44(38)52-45)42-20-12-18-37-36-16-7-9-23-46(36)53-48(37)42/h2,4-7,12-19,22,31-32,35,38-40,42-45,47H,3,8-11,20-21,23-30H2,1H3.
What are the key properties of N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine?
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine has a molecular weight of 723.08 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine is sourced from PubChem (CID 166957262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).